(2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid

C16H26N2O15 — CID 173095914

IUPAC(2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)CN(CC(=O)O)CC(N(CC(=O)O)CC(=O)O)[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H26N2O15/c19-6-7(20)13(29)14(30)16(33,15(31)32)8(18(4-11(25)26)5-12(27)28)1-17(2-9(21)22)3-10(23)24/h7-8,13-14,19-20,29-30,33H,1-6H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,31,32)/t7-,8?,13-,14+,16-/m1/s1
InChIKeyGECHUSPDQJGBOS-ORFGHFSCSA-N
MW486.38 g/mol
LogP-5.81
Rot. Bonds17

About (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid

(2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 173095914) has the molecular formula C16H26N2O15 and a molecular weight of 486.38 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID173095914
Molecular FormulaC16H26N2O15
Molecular Weight486.38 g/mol
Exact Mass486.13
IUPAC Name(2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)CN(CC(=O)O)CC(N(CC(=O)O)CC(=O)O)[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H26N2O15/c19-6-7(20)13(29)14(30)16(33,15(31)32)8(18(4-11(25)26)5-12(27)28)1-17(2-9(21)22)3-10(23)24/h7-8,13-14,19-20,29-30,33H,1-6H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,31,32)/t7-,8?,13-,14+,16-/m1/s1
InChIKeyGECHUSPDQJGBOS-ORFGHFSCSA-N
XLogP-5.81
TPSA294.13 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.38
LogP ≤ 5-5.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate
CID 4083059
2-[carboxymethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 63901716
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;propane-1,2,3-triol
CID 173081220
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
CID 54303416
4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid
CID 54200980
[(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid
CID 90903100

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid (CID 173095914) is (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid is O=C(O)CN(CC(=O)O)CC(N(CC(=O)O)CC(=O)O)[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is GECHUSPDQJGBOS-ORFGHFSCSA-N. The full InChI is InChI=1S/C16H26N2O15/c19-6-7(20)13(29)14(30)16(33,15(31)32)8(18(4-11(25)26)5-12(27)28)1-17(2-9(21)22)3-10(23)24/h7-8,13-14,19-20,29-30,33H,1-6H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,31,32)/t7-,8?,13-,14+,16-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid?
(2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 486.38 g/mol, XLogP of -5.81, 17 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 173095914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).